2-ethyl-5-{3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl}pyrimidine

• ChemBase编号: 377136
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: n1c(noc1C1CN(C(=O)c2cnc(nc2)CC)CCC1)c1cnccc1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCCC(C1)c1onc(n1)c1cccnc1
• InChI: InChI=1S/C19H20N6O2/c1-2-16-21-10-15(11-22-16)19(26)25-8-4-6-14(12-25)18-23-17(24-27-18)13-5-3-7-20-9-13/h3,5,7,9-11,14H,2,4,6,8,12H2,1H3
• InChIKey: LNPPGEVCTLOTPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-{3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl}pyrimidine
• IUPAC传统名: 2-ethyl-5-{3-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl}pyrimidine
• 别名: 2-ethyl-5-({3-[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-piperidinyl}carbonyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9656873
• LogD (pH = 7.4): 1.9714094
• Log P: 1.971483
• 摩尔折射率: 110.7986 cm^3
• 极化性: 37.57532 Å^3
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.76
• LOG S: -2.51
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 4